Role of occopt in generating DOS and band structure
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1
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94
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October 13, 2022
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Full electron calculation for electron-positron annihilation
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2
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153
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October 8, 2022
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Optical properties
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2
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186
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September 20, 2022
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KGB Parallelization Tutorial Run Crashs
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2
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107
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September 8, 2022
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BaTiO3 Rhombohedral structure - Structure Optimization
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3
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158
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September 6, 2022
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Error parallelizing DFPT calculation
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3
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124
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August 15, 2022
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Internal energy result mismatch with comparison values at small cell sizes
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1
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145
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August 11, 2022
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PAW. build core density and valence electron density files
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11
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138
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July 5, 2022
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Interpreting DOS of heterogeneous structure
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0
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133
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July 5, 2022
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Some questions about the use of ABINIT for computing formation energies
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1
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121
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July 4, 2022
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Potential residual convergence in bilayer MoS2
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7
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406
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June 18, 2022
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AFM calculations
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1
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183
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June 17, 2022
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Calculated structure electron density (PAW)
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1
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201
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June 2, 2022
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Absorption below band gap
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1
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163
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June 2, 2022
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Abinit and anaddb dielectric tensor and effective charges outputs incoherences
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5
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356
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May 19, 2022
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Asked to delete not existent file: <filename>.abo_PRT1
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3
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229
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May 16, 2022
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A question about the f-sum and DDK calculation
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7
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317
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May 16, 2022
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The kgb parallelization for RF calculations
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3
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268
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May 16, 2022
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DFT-Raman Calculations for Mn-Oxide Minerals
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3
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224
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May 16, 2022
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How to calculate phonon at wavevector q = 1/3 0 0 of HCP structure
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3
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230
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May 16, 2022
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Fold2bloch and spin orbit coupling
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1
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175
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May 12, 2022
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Phonon dispersion of monolayer material
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11
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408
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May 4, 2022
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vdW DF2 functional
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8
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433
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April 7, 2022
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The phonon calculation under finite electric field cannot calculate the response of q = 0 and the response of electric field
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1
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187
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April 6, 2022
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SCF convergence detoriates and oscillates after certain steps during structure relaxation with vacancies
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2
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256
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April 6, 2022
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A-TDEP ascii input files
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9
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454
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March 23, 2022
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Problem related to band structure plot
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3
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236
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March 7, 2022
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Can we do independent meshes for each layer of atoms?
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1
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170
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March 7, 2022
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Calculate the thermal conductivity
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0
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159
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March 6, 2022
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Error with macroave
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3
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344
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February 25, 2022
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